N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide

C21H17N3O3S — CID 5310146

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12
InChIInChI=1S/C21H17N3O3S/c1-13-19(20(25)22-10-14-7-8-17-18(9-14)27-12-26-17)28-21-23-16(11-24(13)21)15-5-3-2-4-6-15/h2-9,11H,10,12H2,1H3,(H,22,25)
InChIKeyPRVYWQZVSCNDRQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 5310146) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID5310146
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12
InChIInChI=1S/C21H17N3O3S/c1-13-19(20(25)22-10-14-7-8-17-18(9-14)27-12-26-17)28-21-23-16(11-24(13)21)15-5-3-2-4-6-15/h2-9,11H,10,12H2,1H3,(H,22,25)
InChIKeyPRVYWQZVSCNDRQ-UHFFFAOYSA-N
XLogP4.03
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 5310146) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is PRVYWQZVSCNDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-19(20(25)22-10-14-7-8-17-18(9-14)27-12-26-17)28-21-23-16(11-24(13)21)15-5-3-2-4-6-15/h2-9,11H,10,12H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 5310146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).